GENERAL INFO
| Title: | tolpyralate_CONF1294_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376062 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H28N2O9S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C15 | 1.779226 |
| S1 | O5 | 1.464312 |
| S1 | C25 | 1.774599 |
| S1 | O4 | 1.462733 |
| O2 | C16 | 1.353072 |
| O2 | C26 | 1.433724 |
| O3 | C21 | 1.333774 |
| O3 | C27 | 1.418395 |
| O6 | C18 | 1.221177 |
| O7 | C32 | 1.332921 |
| O7 | C27 | 1.419381 |
| O8 | C29 | 1.408381 |
| O8 | C31 | 1.408996 |
| O9 | C32 | 1.312798 |
| O9 | C33 | 1.432378 |
| O10 | C32 | 1.203538 |
| N11 | N12 | 1.345358 |
| N11 | C23 | 1.453663 |
| N11 | C21 | 1.334098 |
| N12 | C24 | 1.307684 |
| C13 | C16 | 1.397308 |
| C13 | C22 | 1.500426 |
| C13 | C14 | 1.396258 |
| C14 | C19 | 1.388732 |
| C14 | C18 | 1.498713 |
| C15 | C16 | 1.395182 |
| C15 | C20 | 1.385411 |
| C17 | C21 | 1.395998 |
| C17 | C18 | 1.440941 |
| C17 | C24 | 1.412077 |
| C19 | H34 | 1.081982 |
| C19 | C20 | 1.381467 |
| C20 | H35 | 1.080324 |
| C22 | H37 | 1.089540 |
| C22 | H38 | 1.090969 |
| C22 | H36 | 1.088213 |
| C23 | H40 | 1.086686 |
| C23 | H39 | 1.089358 |
| C23 | C28 | 1.514434 |
| C24 | H41 | 1.079099 |
| C25 | H44 | 1.087856 |
| C25 | H43 | 1.090618 |
| C25 | H42 | 1.085874 |
| C26 | H46 | 1.092047 |
| C26 | C29 | 1.502951 |
| C26 | H45 | 1.093527 |
| C27 | H47 | 1.089351 |
| C27 | C30 | 1.500942 |
| C28 | H50 | 1.089539 |
| C28 | H49 | 1.089321 |
| C28 | H48 | 1.088540 |
| C29 | H52 | 1.098751 |
| C29 | H51 | 1.098284 |
| C30 | H54 | 1.088560 |
| C30 | H55 | 1.090022 |
| C30 | H53 | 1.088735 |
| C31 | H58 | 1.095898 |
| C31 | H57 | 1.089358 |
| C31 | H56 | 1.095952 |
| C33 | H59 | 1.089075 |
| C33 | H60 | 1.089222 |
| C33 | H61 | 1.085459 |
Solvation input
| CPCM Dielectric | -0.06528254Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.98699848 | Eh |
| Nuclear Repulsion | 3828.95457910 | Eh |
| Electronic Energy | -5830.94157758 | Eh |
| One Electron Energy | -10360.38638177 | Eh |
| Two Electron Energy | 4529.44480419 | Eh |
| Potential Energy | -3996.41247670 | Eh |
| Kinetic Energy | 1994.42547821 | Eh |
| Virial Ratio | 2.00379133 | |
| Dispersion correction | -0.035405390 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.65379 | 2.65614 | -2.99765 |
| y | -3.00386 | 2.03071 | -0.97315 |
| z | -22.18845 | 19.97342 | -2.21502 |
| μ [Debye] | 9.79146 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.98699848 | Eh |
| Final Single Point Energy | -2002.02240387 | |
| CPCM Dielectric | -0.06528254 | Eh |
| Nuclear Repulsion | 3828.9545791 | Eh |
| Dispersion correction | -0.035405390 | Eh |
Report data
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